(Z,2E)-3-amino-N-cyclohexyl-2-[(Z)-1-imidazol-1-ylbut-1-enyl]imino-5-imino-4-methylpent-3-enamide;2,2,2-trifluoroethanamine

C21H32F3N7O — CID 155598535

IUPAC(Z,2E)-3-amino-N-cyclohexyl-2-[(Z)-1-imidazol-1-ylbut-1-enyl]imino-5-imino-4-methylpent-3-enamide;2,2,2-trifluoroethanamine
SMILESNCC(F)(F)F.[H]/N=C/C(C)=C(N)/C(=N\C(=C\CC)n1ccnc1)C(=O)NC1CCCCC1
InChIInChI=1S/C19H28N6O.C2H4F3N/c1-3-7-16(25-11-10-22-13-25)24-18(17(21)14(2)12-20)19(26)23-15-8-5-4-6-9-15;3-2(4,5)1-6/h7,10-13,15,20H,3-6,8-9,21H2,1-2H3,(H,23,26);1,6H2/b16-7-,17-14-,20-12+,24-18+;
InChIKeyQKZBGAASTRQKSN-IJOZZIRESA-N
MW455.53 g/mol
LogP3.37
Rot. Bonds7

About (Z,2E)-3-amino-N-cyclohexyl-2-[(Z)-1-imidazol-1-ylbut-1-enyl]imino-5-imino-4-methylpent-3-enamide;2,2,2-trifluoroethanamine

(Z,2E)-3-amino-N-cyclohexyl-2-[(Z)-1-imidazol-1-ylbut-1-enyl]imino-5-imino-4-methylpent-3-enamide;2,2,2-trifluoroethanamine (PubChem CID 155598535) has the molecular formula C21H32F3N7O and a molecular weight of 455.53 g/mol. Its IUPAC name is (Z,2E)-3-amino-N-cyclohexyl-2-[(Z)-1-imidazol-1-ylbut-1-enyl]imino-5-imino-4-methylpent-3-enamide;2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name(Z,2E)-3-amino-N-cyclohexyl-2-[(Z)-1-imidazol-1-ylbut-1-enyl]imino-5-imino-4-methylpent-3-enamide;2,2,2-trifluoroethanamine
PubChem CID155598535
Molecular FormulaC21H32F3N7O
Molecular Weight455.53 g/mol
Exact Mass455.26
IUPAC Name(Z,2E)-3-amino-N-cyclohexyl-2-[(Z)-1-imidazol-1-ylbut-1-enyl]imino-5-imino-4-methylpent-3-enamide;2,2,2-trifluoroethanamine
SMILESNCC(F)(F)F.[H]/N=C/C(C)=C(N)/C(=N\C(=C\CC)n1ccnc1)C(=O)NC1CCCCC1
InChIInChI=1S/C19H28N6O.C2H4F3N/c1-3-7-16(25-11-10-22-13-25)24-18(17(21)14(2)12-20)19(26)23-15-8-5-4-6-9-15;3-2(4,5)1-6/h7,10-13,15,20H,3-6,8-9,21H2,1-2H3,(H,23,26);1,6H2/b16-7-,17-14-,20-12+,24-18+;
InChIKeyQKZBGAASTRQKSN-IJOZZIRESA-N
XLogP3.37
TPSA135.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (Z,2E)-3-amino-N-cyclohexyl-2-[(Z)-1-imidazol-1-ylbut-1-enyl]imino-5-imino-4-methylpent-3-enamide;2,2,2-trifluoroethanamine with MolForge

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Related Compounds

1-cyclopentyl-2-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 119117343
1-cyclohexyl-3-ethyl-2-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 110958682
N-(2-methylcyclohexyl)imidazole-1-carboxamide
CID 43145409
N-cyclohexyl-2-imidazol-1-ylpropanamide
CID 46458376
1-cyclopentyl-3-ethyl-2-(2-imidazol-1-ylethyl)guanidine
CID 110991931
1-cyclopropyl-2-(2-imidazol-1-ylethyl)guanidine
CID 62362892
1-cyclopentyl-3-ethyl-2-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 110991930
2-fluoro-1-imidazol-1-yl-2-methylpropan-1-one
CID 146826103
N-cyclododecyl-2-methylprop-2-enamide
CID 66733963
N-(1-butylpiperidin-4-yl)imidazole-1-carboxamide
CID 81257900
N-(1-ethylpyrrolidin-3-yl)imidazole-1-carboxamide
CID 130921417
N-cyclohexyl-2-oxopropanamide
CID 12861109

Frequently Asked Questions

What is the IUPAC name of (Z,2E)-3-amino-N-cyclohexyl-2-[(Z)-1-imidazol-1-ylbut-1-enyl]imino-5-imino-4-methylpent-3-enamide;2,2,2-trifluoroethanamine?
The IUPAC name of (Z,2E)-3-amino-N-cyclohexyl-2-[(Z)-1-imidazol-1-ylbut-1-enyl]imino-5-imino-4-methylpent-3-enamide;2,2,2-trifluoroethanamine (CID 155598535) is (Z,2E)-3-amino-N-cyclohexyl-2-[(Z)-1-imidazol-1-ylbut-1-enyl]imino-5-imino-4-methylpent-3-enamide;2,2,2-trifluoroethanamine.
What is the SMILES notation for (Z,2E)-3-amino-N-cyclohexyl-2-[(Z)-1-imidazol-1-ylbut-1-enyl]imino-5-imino-4-methylpent-3-enamide;2,2,2-trifluoroethanamine?
The canonical SMILES for (Z,2E)-3-amino-N-cyclohexyl-2-[(Z)-1-imidazol-1-ylbut-1-enyl]imino-5-imino-4-methylpent-3-enamide;2,2,2-trifluoroethanamine is NCC(F)(F)F.[H]/N=C/C(C)=C(N)/C(=N\C(=C\CC)n1ccnc1)C(=O)NC1CCCCC1.
What is the InChIKey of (Z,2E)-3-amino-N-cyclohexyl-2-[(Z)-1-imidazol-1-ylbut-1-enyl]imino-5-imino-4-methylpent-3-enamide;2,2,2-trifluoroethanamine?
The InChIKey is QKZBGAASTRQKSN-IJOZZIRESA-N. The full InChI is InChI=1S/C19H28N6O.C2H4F3N/c1-3-7-16(25-11-10-22-13-25)24-18(17(21)14(2)12-20)19(26)23-15-8-5-4-6-9-15;3-2(4,5)1-6/h7,10-13,15,20H,3-6,8-9,21H2,1-2H3,(H,23,26);1,6H2/b16-7-,17-14-,20-12+,24-18+;.
What are the key properties of (Z,2E)-3-amino-N-cyclohexyl-2-[(Z)-1-imidazol-1-ylbut-1-enyl]imino-5-imino-4-methylpent-3-enamide;2,2,2-trifluoroethanamine?
(Z,2E)-3-amino-N-cyclohexyl-2-[(Z)-1-imidazol-1-ylbut-1-enyl]imino-5-imino-4-methylpent-3-enamide;2,2,2-trifluoroethanamine has a molecular weight of 455.53 g/mol, XLogP of 3.37, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-3-amino-N-cyclohexyl-2-[(Z)-1-imidazol-1-ylbut-1-enyl]imino-5-imino-4-methylpent-3-enamide;2,2,2-trifluoroethanamine is sourced from PubChem (CID 155598535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).